A new review co-authored by Lorenzo Rovigatti and collaborators, published in the prestigious "Chemical Reviews", provides a comprehensive overview of recent computational advances in determining the solid–liquid interfacial free energy (IFE)—a key quantity in processes such as nucleation, crystal growth, and interfacial thermal transport. Unlike liquid interfaces, solid-liquid interfaces pose unique challenges due to crystal anisotropy and mechanical stress. The paper categorizes computational methods into direct and indirect approaches and discusses their application to benchmark systems and realistic materials, including water and metal alloys. The review also highlights the role of IFE in nanotechnology, pharmaceuticals, and energy devices like supercapacitors. This work serves as a reference point for researchers aiming to model and understand complex interfacial phenomena at the molecular level.
Solid–Liquid Interfacial Free Energy from Computer Simulations Challenges and Recent Advances

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